8-methoxy-6-{3-methoxy-4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 216429
• 分子式: C26H24O7
• 平均质量: 448.46456
• 单一同位素质量: 448.15220311
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1cc(c(OCC(=O)c2oc(cc2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)c1ccc(o1)C)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C26H24O7/c1-14-6-8-21(32-14)20(28)13-31-22-9-7-17(11-23(22)29-4)18-10-19(27)25-15(2)33-16(3)26(25)24(12-18)30-5/h6-12H,13H2,1-5H3
• InChIKey: MFKIBLHCTAOKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-6-{3-methoxy-4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 8-methoxy-6-{3-methoxy-4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}-1,3-dimethylcyclohepta[c]furan-4-one

登记号

• PubChem SID: 164272339
• PubChem CID: 16406769

理论计算性质

• Acid pKa: 14.9652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.03553
• LogD (pH = 7.4): 3.03553
• Log P: 3.03553
• 摩尔折射率: 125.3396 cm^3
• 极化性: 46.23371 Å^3
• 极化表面积: 88.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds